tert-butyl 7-amino-4,4-dimethyl-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase ID: 799366
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: c1(cc2c(cc1)C(CCN2C(=O)OC(C)(C)C)(C)C)N
• Canonical SMILES: Nc1ccc2c(c1)N(CCC2(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O2/c1-15(2,3)20-14(19)18-9-8-16(4,5)12-7-6-11(17)10-13(12)18/h6-7,10H,8-9,17H2,1-5H3
• InChIKey: IJCDSQPIXLEJKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-amino-4,4-dimethyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-amino-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
• Synonyms: 7-Amino-1-Boc-4,4-dimethyl-3,4-dihydro-2H-quinoline

Database IDs

• CAS Number: 873056-12-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9816906
• LogD (pH = 7.4): 2.9907537
• Log P: 2.9908705
• Molar Refractivity: 81.1008 cm^3
• Polarizability: 31.036322 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%